1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 830348
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2ncc[nH]2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O3S/c1-21(2)25(23,24)20-13-6-3-5-12(11-13)19-15(22)18-8-4-7-14-16-9-10-17-14/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,16,17)(H2,18,19,22)
• InChIKey: CKJGERXWBQNJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(1H-imidazol-2-yl)propyl]urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[3-(1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7267065
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1315571
• LogD (pH = 7.4): -0.38309538
• Log P: -0.32963288
• Molar Refractivity: 96.0945 cm^3
• Polarizability: 37.006134 Å^3
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.04
• LOG S: -3.15
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6